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N-[3,5-Bis(Trifluoromethyl)Phenyl]Hydrazinecarbothioamide
CAS: 38901-31-4 | C9H7F6N3S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
38901-31-4
Molecular Formula:
C9H7F6N3S
Molecular Mass:
303.23 g/mol
Names and Synonyms:
N-[3,5-Bis(Trifluoromethyl)Phenyl]Hydrazinecarbothioamide
Hydrazinecarbothioamide, N-[3,5-bis(trifluoromethyl)phenyl]-
N-[3,5-Bis(trifluoromethyl)phenyl]hydrazinecarbothioamide
4-(3,5-Ditrifluoromethylphenyl)-3-thiosemicarbazide
1-Amino-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
Identifiers:
SMILES:
NNC(S)=Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChI:
InChI=1S/C9H7F6N3S/c10-8(11,12)4-1-5(9(13,14)15)3-6(2-4)17-7(19)18-16/h1-3H,16H2,(H2,17,18,19)
Key Properties
Melting Point
156-158 °C @ Solvent: Methanol, Water
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 303.23 g/mol | CAS Common Chemistry |
| 303.23099999999994 g/mol | RDKit | |
| 303.026487544 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=CC(=CC(=C1)C(F)(F)F)NC(=S)NN | CAS Common Chemistry |
| InChI | InChI=1S/C9H7F6N3S/c10-8(11,12)4-1-5(9(13,14)15)3-6(2-4)17-7(19)18-16/h1-3H,16H2,(H2,17,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=NCYLHRNUKHCMDE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156-158 °C @ Solvent: Methanol, Water | CAS Common Chemistry |
| Name | N-[3,5-Bis(trifluoromethyl)phenyl]hydrazinecarbothioamide | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.41 Ų | RDKit |
| LogP | 3.104800000000001 | RDKit |
| Molar Refractivity | 59.85009999999999 | RDKit |
